2,3-dimethyl-3-nitro-1-phenylbutan-1-one

C12H15NO3 — CID 12714422

IUPAC2,3-dimethyl-3-nitro-1-phenylbutan-1-one
SMILESCC(C(=O)c1ccccc1)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C12H15NO3/c1-9(12(2,3)13(15)16)11(14)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyLGMCYWPBWXLAHF-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.56
Rot. Bonds4

About 2,3-dimethyl-3-nitro-1-phenylbutan-1-one

2,3-dimethyl-3-nitro-1-phenylbutan-1-one (PubChem CID 12714422) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2,3-dimethyl-3-nitro-1-phenylbutan-1-one.

Molecular Properties

Compound Name2,3-dimethyl-3-nitro-1-phenylbutan-1-one
PubChem CID12714422
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2,3-dimethyl-3-nitro-1-phenylbutan-1-one
SMILESCC(C(=O)c1ccccc1)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C12H15NO3/c1-9(12(2,3)13(15)16)11(14)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyLGMCYWPBWXLAHF-UHFFFAOYSA-N
XLogP2.56
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-3-nitro-1-phenylbutan-1-one?
The IUPAC name of 2,3-dimethyl-3-nitro-1-phenylbutan-1-one (CID 12714422) is 2,3-dimethyl-3-nitro-1-phenylbutan-1-one.
What is the SMILES notation for 2,3-dimethyl-3-nitro-1-phenylbutan-1-one?
The canonical SMILES for 2,3-dimethyl-3-nitro-1-phenylbutan-1-one is CC(C(=O)c1ccccc1)C(C)(C)[N+](=O)[O-].
What is the InChIKey of 2,3-dimethyl-3-nitro-1-phenylbutan-1-one?
The InChIKey is LGMCYWPBWXLAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(12(2,3)13(15)16)11(14)10-7-5-4-6-8-10/h4-9H,1-3H3.
What are the key properties of 2,3-dimethyl-3-nitro-1-phenylbutan-1-one?
2,3-dimethyl-3-nitro-1-phenylbutan-1-one has a molecular weight of 221.26 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-3-nitro-1-phenylbutan-1-one is sourced from PubChem (CID 12714422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).